| CAS Number | 115989-20-3 |
| Catalog Number | AG01A33K(AGN-PC-0ICSMJ) |
| Chemical Name | 2-Methyl-4-oxocyclohexane-1-carboxylic acid |
| IUPAC Name | 2-methyl-4-oxocyclohexane-1-carboxylic acid |
| InChI | InChI=1S/C8H12O3/c1-5-4-6(9)2-3-7(5)8(10)11/h5,7H,2-4H2,1H3,(H,10,11) |
| InChI Key | HUZUVHCSCARZQU-UHFFFAOYSA-N |
| MDL Number | MFCD20641494 |
| Molecular Formula | C8H12O3 |
| Molecular Weight | 156.1791 |
| SMILES | CC1C(C(O)=O)CCC(=O)C1 |
| Synonyms | 2-methyl-4-oxocyclohexane-1-carboxylic acid,
115989-20-3,
cis-2-methyl-4-oxocyclohexane-1-carboxylic acid,
trans-2-methyl-4-oxocyclohexane-1-carboxylic acid,
SCHEMBL10552693,
73831-00-2,
73831-40-0,
AKOS022635486,
MCULE-7852085763,
NE22724,
CS-0058293,
2-?Methyl-?4-?oxocyclohexanecarbox?ylic acid,
Z1696822352,
(1S,2R)-2-methyl-4-oxocyclohexanecarboxylic acid,
(1S,2S)-2-methyl-4-oxocyclohexanecarboxylic acid,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 156.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 156.181g/mol |
| Monoisotopic Mass | 156.079g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number